GENERAL INFO

Title: Pd2dba3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493260
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C51H42O3Pd2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2446.28747748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4288 0.5317 0.2343 0.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1372 -358.4284 -357.5446 -0.2636 -8.7274 0.4194

JOB |

Energies

Energy Value Units
SCF Done: -2446.28747748 Eh
Zero-point correction 0.788133 Eh
Thermal correction to Energy 0.837653 Eh
Thermal correction to Enthalpy 0.838597 Eh
Thermal correction to Gibbs Free Energy 0.704876 Eh
Sum of electronic and zero-point Energies -2445.499344 Eh
Sum of electronic and thermal Energies -2445.449825 Eh
Sum of electronic and thermal Enthalpies -2445.448881 Eh
Sum of electronic and thermal Free Energies -2445.582602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4288 0.5317 0.2343 0.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.1371 -358.4284 -357.5446 -0.2636 -8.7274 0.4194

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